2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile

C23H20Br2N4O2 — CID 126302744

IUPAC2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
SMILESN#CCOc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br
InChIInChI=1S/C23H20Br2N4O2/c24-18-12-15(13-19(25)21(18)31-11-10-26)14-27-29-22(16-6-2-1-3-7-16)28-20-9-5-4-8-17(20)23(29)30/h4-5,8-9,12-14,16H,1-3,6-7,11H2
InChIKeyINEIWRYKDHLCOZ-UHFFFAOYSA-N
MW544.25 g/mol
LogP5.75
Rot. Bonds5

About 2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile

2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile (PubChem CID 126302744) has the molecular formula C23H20Br2N4O2 and a molecular weight of 544.25 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
PubChem CID126302744
Molecular FormulaC23H20Br2N4O2
Molecular Weight544.25 g/mol
Exact Mass542.00
IUPAC Name2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
SMILESN#CCOc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br
InChIInChI=1S/C23H20Br2N4O2/c24-18-12-15(13-19(25)21(18)31-11-10-26)14-27-29-22(16-6-2-1-3-7-16)28-20-9-5-4-8-17(20)23(29)30/h4-5,8-9,12-14,16H,1-3,6-7,11H2
InChIKeyINEIWRYKDHLCOZ-UHFFFAOYSA-N
XLogP5.75
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.25
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile with MolForge

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Related Compounds

2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetonitrile
CID 126308948
2-cyclohexyl-3-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126294015
(2S)-2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126311976
2-[1-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetonitrile
CID 126303574
3-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126302100
[2-bromo-6-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] acetate
CID 126285471
3-[[3-bromo-5-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126311682
2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126287285
3-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126287063
2-[2,6-dichloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126298167
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126318008
3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126307836

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile (CID 126302744) is 2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile is N#CCOc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1Br.
What is the InChIKey of 2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
The InChIKey is INEIWRYKDHLCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Br2N4O2/c24-18-12-15(13-19(25)21(18)31-11-10-26)14-27-29-22(16-6-2-1-3-7-16)28-20-9-5-4-8-17(20)23(29)30/h4-5,8-9,12-14,16H,1-3,6-7,11H2.
What are the key properties of 2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile has a molecular weight of 544.25 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile is sourced from PubChem (CID 126302744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).